CID 29946982

4-(3-{[(tert-butoxy)carbonyl]amino}azetidin-1-yl)benzoic acid

Structural Information

Molecular Formula
C15H20N2O4
SMILES
CC(C)(C)OC(=O)NC1CN(C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H20N2O4/c1-15(2,3)21-14(20)16-11-8-17(9-11)12-6-4-10(5-7-12)13(18)19/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)
InChIKey
ILBOGTULAMHZSI-UHFFFAOYSA-N
Compound name
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.1423 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.149576 170.5
[M+Na]+ 315.131518 173.7
[M-H]- 291.135024 173.9
[M+NH4]+ 310.176123 176.9
[M+K]+ 331.105458 175.5
[M+H-H2O]+ 275.139560 157.1
[M+HCOO]- 337.140501 186.8
[M+CH3COO]- 351.156151 204.5
[M+Na-2H]- 313.116966 171.7
[M]+ 292.14175142 178.9
[M]- 292.14284858 178.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.